1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea

C14H9ClF4N2OS — CID 53488807

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2cccc(OC(F)(F)F)c2)cc1Cl
InChIInChI=1S/C14H9ClF4N2OS/c15-11-7-9(4-5-12(11)16)21-13(23)20-8-2-1-3-10(6-8)22-14(17,18)19/h1-7H,(H2,20,21,23)
InChIKeyYEAGXBLAVQBQRH-UHFFFAOYSA-N
MW364.75 g/mol
LogP5.19
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea (PubChem CID 53488807) has the molecular formula C14H9ClF4N2OS and a molecular weight of 364.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
PubChem CID53488807
Molecular FormulaC14H9ClF4N2OS
Molecular Weight364.75 g/mol
Exact Mass364.01
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2cccc(OC(F)(F)F)c2)cc1Cl
InChIInChI=1S/C14H9ClF4N2OS/c15-11-7-9(4-5-12(11)16)21-13(23)20-8-2-1-3-10(6-8)22-14(17,18)19/h1-7H,(H2,20,21,23)
InChIKeyYEAGXBLAVQBQRH-UHFFFAOYSA-N
XLogP5.19
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.75
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365208
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53364840
1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488782
1-(5-fluoro-2-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365215
1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488824
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488762
1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489241
2-chloro-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38257874
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
CID 3717572
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea
CID 5207325

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea (CID 53488807) is 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea is Fc1ccc(NC(=S)Nc2cccc(OC(F)(F)F)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is YEAGXBLAVQBQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4N2OS/c15-11-7-9(4-5-12(11)16)21-13(23)20-8-2-1-3-10(6-8)22-14(17,18)19/h1-7H,(H2,20,21,23).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 364.75 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 53488807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).